[Wien] Problem in elastic constant calculation

[SANJAY KUMAR SINGH]

Respected Prof. P. Blaha Sir & All Wien2k users,
Sir, I am doing LSDA calculation on rare earth compound and
I am facing some minor problem when I calculating elastic moduli.
The first  problem is that bulk modulus is not coming as calculated in
volume optimization.
Sir may I request you to kindly give me any idea to get the approximate
value.How can I increase the value of bulk modulus(C11,C12) in this
patch. Sir, I have done so many calculation in which I found C44  negative
but I resolved this problem.Sir I am unable to increase the bulk
modulus.Sir, I also want to know that, If I do calculation of two different
compound on two different port then can it effect each other. Sir, I will be
very grateful to you


With kind Regards
And Thanks

SANJAY KUMAR SINGH
RESEARCH SCHOLAR
INDIA
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